[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate

C48H34F6N2O8 — CID 175176633

IUPAC[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
SMILESNc1ccc(-c2ccc(N)cc2CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C48H34F6N2O8/c49-47(50,51)63-41-19-15-39(16-20-41)61-45(59)31-7-1-29(2-8-31)5-13-37(57)27-33-25-35(55)11-23-43(33)44-24-12-36(56)26-34(44)28-38(58)14-6-30-3-9-32(10-4-30)46(60)62-40-17-21-42(22-18-40)64-48(52,53)54/h1-26H,27-28,55-56H2/b13-5+,14-6+
InChIKeyKEUXPMGUCJTIOB-ACFHMISVSA-N
MW880.79 g/mol
LogP10.40
Rot. Bonds15

About [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate

[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate (PubChem CID 175176633) has the molecular formula C48H34F6N2O8 and a molecular weight of 880.79 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
PubChem CID175176633
Molecular FormulaC48H34F6N2O8
Molecular Weight880.79 g/mol
Exact Mass880.22
IUPAC Name[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate
SMILESNc1ccc(-c2ccc(N)cc2CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C48H34F6N2O8/c49-47(50,51)63-41-19-15-39(16-20-41)61-45(59)31-7-1-29(2-8-31)5-13-37(57)27-33-25-35(55)11-23-43(33)44-24-12-36(56)26-34(44)28-38(58)14-6-30-3-9-32(10-4-30)46(60)62-40-17-21-42(22-18-40)64-48(52,53)54/h1-26H,27-28,55-56H2/b13-5+,14-6+
InChIKeyKEUXPMGUCJTIOB-ACFHMISVSA-N
XLogP10.40
TPSA157.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.79
LogP ≤ 510.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(trifluoromethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 91029086
[4-(trifluoromethoxy)phenyl] 4-[(1E,8E)-5-(2,4-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168585
6-[3-[4-[4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyloxy]hexyl 3,5-diaminobenzoate
CID 66823018
[4-[(E)-3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 87342591
[4-(trifluoromethoxy)phenyl] 4-[(E)-4,4-dihydroxy-3-oxohex-1-enyl]benzoate
CID 142696066
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5,5-bis[(4-aminophenyl)methyl]-4,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87168868
3-[4-(4-aminobenzoyl)oxyphenyl]prop-2-enoic acid
CID 126495558
[4-[(E)-3-[[5-amino-2-[4-nitroso-2-[[(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoyl]oxymethyl]phenyl]phenyl]methoxy]-3-oxoprop-1-enyl]phenyl] 4-(4,4,4-trifluorobutoxy)benzoate
CID 162561212
[4-(1,1,2,2-tetrafluoroethoxy)phenyl] 4-[(1E,8E)-5-(3,5-diaminophenyl)-6,6-dihydroxy-3,7-dioxo-9-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenoxy]carbonylphenyl]nona-1,8-dienyl]benzoate
CID 87169077
[4-(2,2,2-trifluoroethoxy)phenyl] 4-[3-[2-(2,5-diaminophenyl)ethoxy]-3-oxoprop-1-enyl]benzoate
CID 90829089
[4-[3-[(3,5-diaminophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-(1,1,2,2-tetrafluoroethoxy)benzoate
CID 76720969
[4-[3-[5-amino-2-[4-amino-2-[3-[4-[3-methoxy-4-(trifluoromethoxy)benzoyl]oxyphenyl]prop-2-enoyl]-3-methylphenyl]phenyl]-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-(trifluoromethoxy)benzoate
CID 173044504

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate (CID 175176633) is [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate is Nc1ccc(-c2ccc(N)cc2CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c(CC(=O)/C=C/c2ccc(C(=O)Oc3ccc(OC(F)(F)F)cc3)cc2)c1.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate?
The InChIKey is KEUXPMGUCJTIOB-ACFHMISVSA-N. The full InChI is InChI=1S/C48H34F6N2O8/c49-47(50,51)63-41-19-15-39(16-20-41)61-45(59)31-7-1-29(2-8-31)5-13-37(57)27-33-25-35(55)11-23-43(33)44-24-12-36(56)26-34(44)28-38(58)14-6-30-3-9-32(10-4-30)46(60)62-40-17-21-42(22-18-40)64-48(52,53)54/h1-26H,27-28,55-56H2/b13-5+,14-6+.
What are the key properties of [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate?
[4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate has a molecular weight of 880.79 g/mol, XLogP of 10.40, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 4-[(E)-4-[5-amino-2-[4-amino-2-[(E)-2-oxo-4-[4-[4-(trifluoromethoxy)phenoxy]carbonylphenyl]but-3-enyl]phenyl]phenyl]-3-oxobut-1-enyl]benzoate is sourced from PubChem (CID 175176633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).